Dear Gaussiaan users
I have a file containing the xyz coordinates of a structure and i want to convert it into a gaussian input file gjf to open with Gaussview 5.0 ?
Can someone help on this?
.xyz file can be converted to .mol2 with open bubble software. Now open the .mol2 file in the Gauss View5 and modify it accordingly then save it in input file.
Hey Messaadia,
It is quite easy. You just need to follow the Gaussian input format. The format is:
#P
comment
0 1
xyz coordinates
and save it as .gjf. Where 0 and 1 are charge and multiplicity.
Please find the example enclosed.
thank you all
Daniel Sethio Tian Lu Aleksandr A. Chamkin
Nayim Sepayit helped
i am Gaussian beginner
#!/bin/bash
echo
read -p 'Enter method: ' method
read -p 'Enter basis set: ' basisset
read -p 'Charge and multiplicity: ' charge
read -p 'Calculate NBO cahrges? (y/n)' nbo_answer
for file in *.xyz
do
dos2unix -q $file
clean_name=$(basename $file .xyz)
echo "%nprocshared=32
%mem=100GB
%chk=$clean_name.chk
# opt freq
Title Card Required
$charge"> "$clean_name".com
tail -n +2 $file | sed 's/^[ \t]*//;s/[ \t]*$//' | tail -n +2 >> "$clean_name".com
sed -i "/^#/ s,$, $method/$basisset," "$clean_name".com
if [ $nbo_answer="y" ]; then
sed -i "/^#/ s/$/ pop=(full,nbo)/" "$clean_name".com
fi
echo " " >> "$clean_name".com
done
mkdir com
mkdir xyz
mv *.com com
mv *.xyz xyz
Assuming you are working on a unix machine
The above is a script that produces .com files from a set of .xyz files.
Run vi xyz_to_com
press insert
paste the above
press: esc -> wq! -> enter
run the command chmod 755 xyz_to_com
run: ./xyz_to_com and answer the questions - this will give you a new directory with all the new Gaussian input files.
You can use Gaussian input format or Multiwfn to load the .xyz file, then input gi to obtain a .gjf file
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